N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

C18H22ClN3O3S — CID 20945088

IUPACN-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C18H22ClN3O3S/c1-11-6-7-14(10-15(11)19)21-26(24,25)17-13(3)20-12(2)16(17)18(23)22-8-4-5-9-22/h6-7,10,20-21H,4-5,8-9H2,1-3H3
InChIKeyJTIKPDFOHSZRLI-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.63
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (PubChem CID 20945088) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
PubChem CID20945088
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C18H22ClN3O3S/c1-11-6-7-14(10-15(11)19)21-26(24,25)17-13(3)20-12(2)16(17)18(23)22-8-4-5-9-22/h6-7,10,20-21H,4-5,8-9H2,1-3H3
InChIKeyJTIKPDFOHSZRLI-UHFFFAOYSA-N
XLogP3.63
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (CID 20945088) is N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is JTIKPDFOHSZRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-11-6-7-14(10-15(11)19)21-26(24,25)17-13(3)20-12(2)16(17)18(23)22-8-4-5-9-22/h6-7,10,20-21H,4-5,8-9H2,1-3H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 395.91 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 20945088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).